CID 12426255

Ethyl 5-hydroxy-3-oxobicyclo[3.3.1]nonane-2-carboxylate

Structural Information

Molecular Formula
C12H18O4
SMILES
CCOC(=O)C1C2CCCC(C2)(CC1=O)O
InChI
InChI=1S/C12H18O4/c1-2-16-11(14)10-8-4-3-5-12(15,6-8)7-9(10)13/h8,10,15H,2-7H2,1H3
InChIKey
PCMUMIGUOGSXCJ-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-3-oxobicyclo[3.3.1]nonane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

226.12051 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 149.8
[M+Na]+ 249.109728 155.1
[M-H]- 225.113234 150.5
[M+NH4]+ 244.154333 170.8
[M+K]+ 265.083668 153.4
[M+H-H2O]+ 209.117770 145.2
[M+HCOO]- 271.118711 164.3
[M+CH3COO]- 285.134361 187.0
[M+Na-2H]- 247.095176 154.1
[M]+ 226.11996142 147.3
[M]- 226.12105858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe